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Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
Ten-no, Seiichiro
14068
A rational generator, which fulfills the cusp conditions for singlet and triplet electron pairs, is proposed and applied to explicitly correlated second order Møller–Plesset perturbation theory calculations. It is shown that the generator in conjunction with frozen geminals improves the convergence of correlation energy without introducing any variational parameters in explicitly correlated functions. A new scheme for three-electron integrals based on numerical quadratures is also illustrated. The method is tested for the convergence of reaction enthalpies with various basis sets.
journal article
American Institute of Physics
2004-07-01
application/pdf
The Journal of Chemical Physics
1
121
117
129
http://hdl.handle.net/2237/7066
0021-9606
https://nagoya.repo.nii.ac.jp/record/5461/files/JChemPhys_121_117.pdf
eng
https://doi.org/10.1063/1.1757439
Copyright (2004) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.